(2R,6S)-4-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 752452
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: N1(C2CCN(C(=O)c3cc(Cl)cnc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cncc(c1)Cl
• InChI: InChI=1S/C17H24ClN3O2/c1-12-10-21(11-13(2)23-12)16-3-5-20(6-4-16)17(22)14-7-15(18)9-19-8-14/h7-9,12-13,16H,3-6,10-11H2,1-2H3/t12-,13+
• InChIKey: KDQRLCDNHSNDFO-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{1-[(5-chloro-3-pyridinyl)carbonyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1252781
• LogD (pH = 7.4): 0.6334263
• Log P: 1.2990662
• 摩尔折射率: 90.9409 cm^3
• 极化性: 35.19051 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.72
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2